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AlTe

Alexandria ALEX

Alex-ID: agm002054652 · Space group: C2 (#5)

Basic Information

Formula
AlTe
Alex-ID
agm002054652
Elements
2
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
280.09
ų
Cell a
9.7446
Å
Cell b
7.1291
Å
Cell c
4.1190
Å
α angle
90.00
°
β angle
101.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTe
Te
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.3774
eV/atom
Corrected total energy
-30.5681
eV
Raw total energy
-30.5681
eV

Electronic Structure

Indirect band gap
1.4853
eV
Direct band gap
1.7746
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_706_spg5

Decomposition

AlTe

Computed at

2021-09-24 20:14:34

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002054652).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002054652
data_agm002054652
_cell_length_a     9.74459
_cell_length_b     7.12907
_cell_length_c     4.11903
_cell_angle_alpha  90.00000
_cell_angle_beta   101.80680
_cell_angle_gamma  90.00000
_cell_volume       280.09451
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.23074 0.46847 0.36989 1.00000
  Te2 Te 0.76926 0.46847 0.63011 1.00000
  Te3 Te 0.23074 0.96847 0.86989 1.00000
  Te4 Te 0.76926 0.96847 0.13011 1.00000
  Al1 Al 0.36508 0.80192 0.43491 1.00000
  Al2 Al 0.63492 0.80192 0.56509 1.00000
  Al3 Al 0.36508 0.30192 0.93491 1.00000
  Al4 Al 0.63492 0.30192 0.06509 1.00000
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